LAMMPS (13 Apr 2017)
  using 1 OpenMP thread(s) per MPI task
#

variable T_depart equal 300

variable dt equal 0.0002

variable a equal 4.5937
variable c equal 2.9587
variable ca equal ${c}/${a}
variable ca equal 2.9587/${a}
variable ca equal 2.9587/4.5937

variable nx equal 6
variable ny equal 6
variable nz equal 11

variable bx equal ${a}*${nx}
variable bx equal 4.5937*${nx}
variable bx equal 4.5937*6
variable by equal ${a}*${ny}
variable by equal 4.5937*${ny}
variable by equal 4.5937*6
variable bz equal ${c}*${nz}
variable bz equal 2.9587*${nz}
variable bz equal 2.9587*11
# =======================================================================

units		metal
atom_style	atomic
dimension       3
boundary        p p p


lattice		sc 1.0
Lattice spacing in x,y,z = 1 1 1
region          box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0
create_box      2 box_vide
Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
  1 by 2 by 2 MPI processor grid

#lattice         sc 1.0
#region          box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz}

# titanium atoms
lattice 	custom ${a} origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.0    0.0     0.0  			    basis 0.5    0.5     0.5
lattice 	custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.0    0.0     0.0  			    basis 0.5    0.5     0.5
lattice 	custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 0.644077758669482                             basis 0.0    0.0     0.0  			    basis 0.5    0.5     0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587

create_atoms 	2 region box_vide
Created 792 atoms

# Oxygen atoms
lattice         custom ${a} origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.30478    0.30478     0.0                             basis 0.69522    0.69522     0.0 			    basis 0.19522    0.80478     0.5 			    basis 0.80478    0.19522     0.5
lattice         custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.30478    0.30478     0.0                             basis 0.69522    0.69522     0.0 			    basis 0.19522    0.80478     0.5 			    basis 0.80478    0.19522     0.5
lattice         custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 0.644077758669482                             basis 0.30478    0.30478     0.0                             basis 0.69522    0.69522     0.0 			    basis 0.19522    0.80478     0.5 			    basis 0.80478    0.19522     0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587

create_atoms	1 region box_vide
Created 1584 atoms


mass            1 16.00
group           Oxy type 1
1584 atoms in group Oxy

mass		2 47.867
group    	Ti type 2
792 atoms in group Ti

velocity	all create ${T_depart} 277387
velocity	all create 300 277387

pair_style	meam/spline
pair_coeff	* * TiO.meam.spline O Ti
Reading potential file TiO.meam.spline with DATE: 2016-06-05

neighbor	0.5 bin
neigh_modify	every 2 delay 0 check yes

timestep        ${dt}
timestep        0.0002

thermo_style    custom step temp press pe ke etotal lx ly lz vol
thermo		10


#dump            5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z

fix		3 all nve
run		100
Neighbor list info ...
  update every 2 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 11
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 3.922 | 3.922 | 3.922 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 
       0          300    22403.656   -14374.073    92.097853   -14281.975      27.5622      27.5622      32.5457     24724.15 
      10    301.16725    23582.084   -14374.431    92.456192   -14281.975      27.5622      27.5622      32.5457     24724.15 
      20    304.58237    25059.749   -14375.479    93.504609   -14281.974      27.5622      27.5622      32.5457     24724.15 
      30    312.41477    26504.358   -14377.883      95.9091   -14281.974      27.5622      27.5622      32.5457     24724.15 
      40    327.67099    26687.057   -14382.566    100.59265   -14281.974      27.5622      27.5622      32.5457     24724.15 
      50    352.32125    22677.292   -14390.134     108.1601   -14281.974      27.5622      27.5622      32.5457     24724.15 
      60    388.40592    12472.705   -14401.211    119.23784   -14281.973      27.5622      27.5622      32.5457     24724.15 
      70    439.97199   -1520.4694    -14417.04    135.06825   -14281.972      27.5622      27.5622      32.5457     24724.15 
      80    513.34361   -16733.316   -14439.564    157.59282   -14281.971      27.5622      27.5622      32.5457     24724.15 
      90     613.3542   -31099.591   -14470.267    188.29535   -14281.971      27.5622      27.5622      32.5457     24724.15 
     100    741.02836   -42358.226   -14509.464     227.4904   -14281.973      27.5622      27.5622      32.5457     24724.15 
Loop time of 8.92317 on 4 procs for 100 steps with 2376 atoms

Performance: 0.194 ns/day, 123.933 hours/ns, 11.207 timesteps/s
99.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8912     | 8.9        | 8.9064     |   0.2 | 99.74
Neigh   | 0.0027034  | 0.0028808  | 0.0032032  |   0.4 |  0.03
Comm    | 0.010964   | 0.017648   | 0.026568   |   5.0 |  0.20
Output  | 0.00037575 | 0.00047809 | 0.00053835 |   0.0 |  0.01
Modify  | 0.00099134 | 0.001001   | 0.0010085  |   0.0 |  0.01
Other   |            | 0.001162   |            |       |  0.01

Nlocal:    594 ave 599 max 589 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost:    2290.25 ave 2296 max 2282 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs:    26671.5 ave 26934 max 26495 min
Histogram: 1 0 0 2 0 0 0 0 0 1
FullNghs:  53343 ave 53828 max 52922 min
Histogram: 1 0 0 0 2 0 0 0 0 1

Total # of neighbors = 213372
Ave neighs/atom = 89.803
Neighbor list builds = 1
Dangerous builds = 0

unfix		3
fix             1 all box/relax tri 0.0 vmax 0.001
minimize        1.0e-3 1.0e-5 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Per MPI rank memory allocation (min/avg/max) = 5.047 | 5.047 | 5.047 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 
     100    741.02836   -42358.226   -14509.464     227.4904   -14281.973      27.5622      27.5622      32.5457     24724.15 
     101    741.02836   -39686.588   -14515.398     227.4904   -14287.907    27.569587    27.569656    32.513154    24712.729 
Loop time of 0.193516 on 4 procs for 1 steps with 2376 atoms

99.5% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
          -14509.46351       -14509.46351     -14515.3978891
  Force two-norm initial, final = 5602.69 5487.77
  Force max component initial, final = 5235.27 5113.06
  Final line search alpha, max atom move = 1.91012e-07 0.000976657
  Iterations, force evaluations = 1 1

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.19287    | 0.19299    | 0.19318    |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00014043 | 0.00033247 | 0.00045896 |   0.0 |  0.17
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.0001886  |            |       |  0.10

Nlocal:    594 ave 601 max 586 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Nghost:    2263.25 ave 2271 max 2251 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Neighs:    26425.8 ave 26807 max 26121 min
Histogram: 1 0 0 1 1 0 0 0 0 1
FullNghs:  52851.5 ave 53580 max 52175 min
Histogram: 1 0 0 0 2 0 0 0 0 1

Total # of neighbors = 211406
Ave neighs/atom = 88.9756
Neighbor list builds = 0
Dangerous builds = 0

unfix		1
reset_timestep  0
thermo          50
fix             3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0
run             500
Per MPI rank memory allocation (min/avg/max) = 3.937 | 3.937 | 3.937 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 
       0    741.02836   -39686.588   -14515.398     227.4904   -14287.907    27.569587    27.569656    32.513154    24712.729 
      50     1157.347    29332.549   -14679.321    355.29725   -14324.024     27.60903    27.609325    32.375509    24678.772 
     100    777.55858    101883.12   -14674.854    238.70492   -14436.149    27.778518    27.777373    32.017262    24704.976 
     150    945.49014   -18305.383   -14806.687    290.25871   -14516.428    27.998313     27.99535    31.670225    24823.838 
     200    427.46608   -4045.0095   -14674.887    131.22903   -14543.658    28.130283    28.127147    31.431578    24869.438 
     250    362.82166   -7283.1332    -14669.07    111.38365   -14557.687    28.225232    28.222707    31.238451    24884.314 
     300     626.2858    7228.0309   -14760.128    192.26526   -14567.862    28.302384    28.299949    31.070038    24885.734 
     350    859.84293    30084.735   -14845.064    263.96563   -14581.099    28.372349    28.369334    30.934424    24899.261 
     400    755.26136    54745.408   -14830.701    231.85983   -14598.842    28.450301    28.448361    30.836159    24957.691 
     450    802.52344    5690.2863   -14860.193    246.36895   -14613.824    28.542311    28.541672    30.773339    25069.354 
     500    631.84734   -31473.795   -14816.101    193.97261   -14622.128    28.605857    28.605891    30.737955    25152.746 
Loop time of 39.7881 on 4 procs for 500 steps with 2376 atoms

Performance: 0.217 ns/day, 110.522 hours/ns, 12.567 timesteps/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.617     | 39.633     | 39.653     |   0.2 | 99.61
Neigh   | 0.043624   | 0.046792   | 0.051708   |   1.4 |  0.12
Comm    | 0.05215    | 0.072616   | 0.092142   |   5.6 |  0.18
Output  | 0.00042915 | 0.00045079 | 0.00051546 |   0.0 |  0.00
Modify  | 0.029836   | 0.030341   | 0.03094    |   0.2 |  0.08
Other   |            | 0.004489   |            |       |  0.01

Nlocal:    594 ave 606 max 582 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost:    2226 ave 2238 max 2214 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs:    25652.8 ave 26129 max 25153 min
Histogram: 1 0 0 0 1 1 0 0 0 1
FullNghs:  51305.5 ave 52398 max 50251 min
Histogram: 1 0 0 0 1 1 0 0 0 1

Total # of neighbors = 205222
Ave neighs/atom = 86.3729
Neighbor list builds = 16
Dangerous builds = 0

Total wall time: 0:00:49
